N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-5-(dimethylamino)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrobenzenesulfonamide

C44H47ClN8O4S2 — CID 67118758

About N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-5-(dimethylamino)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrobenzenesulfonamide

N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-5-(dimethylamino)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 67118758) has the molecular formula C44H47ClN8O4S2 and a molecular weight of 851.50 g/mol. Its IUPAC name is N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-5-(dimethylamino)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-5-(dimethylamino)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrobenzenesulfonamide
• PubChem CID: 67118758
• Molecular Formula: C44H47ClN8O4S2
• Molecular Weight: 851.50 g/mol
• Exact Mass: 850.29
• IUPAC Name: N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-5-(dimethylamino)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrobenzenesulfonamide
• SMILES: CN(C)CCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C44H47ClN8O4S2/c1-50(2)22-8-10-35(30-58-37-11-4-3-5-12-37)48-41-21-19-38(28-43(41)53(54)55)59(56,57)49-44-40-20-18-36(27-42(40)46-31-47-44)52-25-23-51(24-26-52)29-33-9-6-7-13-39(33)32-14-16-34(45)17-15-32/h3-7,9,11-21,27-28,31,35,48H,8,10,22-26,29-30H2,1-2H3,(H,46,47,49)/t35-/m1/s1
• InChIKey: YVYLLEFXOXEELQ-PGUFJCEWSA-N
• XLogP: 8.90
• TPSA: 136.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.50
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-5-(dimethylamino)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrobenzenesulfonamide?

The IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-5-(dimethylamino)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 67118758) is N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-5-(dimethylamino)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrobenzenesulfonamide.

What is the SMILES notation for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-5-(dimethylamino)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrobenzenesulfonamide?

The canonical SMILES for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-5-(dimethylamino)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrobenzenesulfonamide is CN(C)CCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-].

What is the InChIKey of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-5-(dimethylamino)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrobenzenesulfonamide?

The InChIKey is YVYLLEFXOXEELQ-PGUFJCEWSA-N. The full InChI is InChI=1S/C44H47ClN8O4S2/c1-50(2)22-8-10-35(30-58-37-11-4-3-5-12-37)48-41-21-19-38(28-43(41)53(54)55)59(56,57)49-44-40-20-18-36(27-42(40)46-31-47-44)52-25-23-51(24-26-52)29-33-9-6-7-13-39(33)32-14-16-34(45)17-15-32/h3-7,9,11-21,27-28,31,35,48H,8,10,22-26,29-30H2,1-2H3,(H,46,47,49)/t35-/m1/s1.

What are the key properties of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-5-(dimethylamino)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrobenzenesulfonamide?

N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-5-(dimethylamino)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 851.50 g/mol, XLogP of 8.90, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-5-(dimethylamino)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67118758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).